MMsINC Database Search


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MMsINC code: MMs02011232

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

O=C(C(=O)NC(C)C)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C15H18N2O2/c1-9(2)16-15(19)14(18)13-10(3)17(4)12-8-6-5-7-11(12)13/h5-9H,1-4H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0044 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -3.01408	SlogP: 2.55322	Reactive groups: 0

Topological Properties
Globularity: 0.0596184	Sterimol/B1: 2.1428	Sterimol/B2: 3.47431	Sterimol/B3: 3.63993
Sterimol/B4: 8.4376	Sterimol/L: 13.8951

Surface and Volume Properties
Accessible surface: 515.385	Positive charged surface: 317.412	Negative charged surface: 193.82	Volume: 261.375
Hydrophobic surface: 402.918	Hydrophilic surface: 112.467

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.